N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide

C22H24N6O3 — CID 23478550

IUPACN'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
SMILESCCCCc1ccc(Nc2ncnc(NNC(=O)Cc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H24N6O3/c1-2-3-7-16-10-12-18(13-11-16)25-21-20(28(30)31)22(24-15-23-21)27-26-19(29)14-17-8-5-4-6-9-17/h4-6,8-13,15H,2-3,7,14H2,1H3,(H,26,29)(H2,23,24,25,27)
InChIKeyYXSLZCSJHOMWNX-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.16
Rot. Bonds10

About N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide

N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide (PubChem CID 23478550) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide.

Molecular Properties

Compound NameN'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
PubChem CID23478550
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC NameN'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
SMILESCCCCc1ccc(Nc2ncnc(NNC(=O)Cc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H24N6O3/c1-2-3-7-16-10-12-18(13-11-16)25-21-20(28(30)31)22(24-15-23-21)27-26-19(29)14-17-8-5-4-6-9-17/h4-6,8-13,15H,2-3,7,14H2,1H3,(H,26,29)(H2,23,24,25,27)
InChIKeyYXSLZCSJHOMWNX-UHFFFAOYSA-N
XLogP4.16
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[5-amino-6-(4-butylanilino)pyrimidin-4-yl]-2-phenylacetohydrazide
CID 22540106
6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478392
6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478495
N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23478544
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23488780
4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478375
N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23495322
N'-[6-(3-methoxyanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23482505
N'-[5-amino-6-(4-butylanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22540107
N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22533947
N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537046
N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23487797

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The IUPAC name of N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide (CID 23478550) is N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide.
What is the SMILES notation for N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The canonical SMILES for N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide is CCCCc1ccc(Nc2ncnc(NNC(=O)Cc3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The InChIKey is YXSLZCSJHOMWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-2-3-7-16-10-12-18(13-11-16)25-21-20(28(30)31)22(24-15-23-21)27-26-19(29)14-17-8-5-4-6-9-17/h4-6,8-13,15H,2-3,7,14H2,1H3,(H,26,29)(H2,23,24,25,27).
What are the key properties of N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide has a molecular weight of 420.47 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide is sourced from PubChem (CID 23478550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).